PUBCHEM-ZINC02990917

MMsINC code: MMs02976111

• Type: Neutral
• Formula: C₂₅H₁₇ClN₂O₆
• SMILES: Clc1ccccc1COc1ccccc1\C=C\1/C(=O)N(c2ccc(cc2)C(O)=O)C(=O)NC/1=O
• InChI: InChI=1/C25H17ClN2O6/c26-20-7-3-1-6-17(20)14-34-21-8-4-2-5-16(21)13-19-22(29)27-25(33)28(23(19)30)18-11-9-15(10-12-18)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,33)/b19-13-

Potential Energy
Epot(MMFF94)=113.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.872 g/mol
• logS: -7.05094
• SlogP: 4.55
• Reactive groups: 0

Topological Properties

• Globularity: 0.125345
• Sterimol/B1: 3.81377
• Sterimol/B2: 3.88255
• Sterimol/B3: 5.5108
• Sterimol/B4: 7.85191
• Sterimol/L: 19.5052

Surface and Volume Properties

• Accessible surface: 718.968
• Positive charged surface: 362.664
• Negative charged surface: 356.305
• Volume: 412.875
• Hydrophobic surface: 499.489
• Hydrophilic surface: 219.479

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0